Publications by David Lyndon Emsley

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The inherently low sensitivity of nuclear magnetic resonance (NMR) spectroscopy is the major limiting factor for its application to elucidate structure and dynamics in solids. In the solid state, nuclear spin hyperpolarization methods based on microwave-in ...

Solid-state NMR spectroscopy is a well-established method to obtain atomic-level information about the structure of inorganic materials, but its use is often limited by low sensitivity. We review how solvent generated dynamic nuclear polarization can be us ...

Understanding and describing the dynamics of proteins is one of the major challenges in biology. Here, we use multifield variable-temperature NMR longitudinal relaxation (R-1) measurements to determine the hierarchical activation energies of motions of fou ...

Dynamic nuclear polarization (DNP) allows to dramatically enhance the sensitivity of magic angle spinning nuclear magnetic resonance (MAS NMR). DNP experiments usually rely on the detection of low-γ nuclei hyperpolarized from 1H with the use of cross polar ...

There is currently great interest in understanding the limits on NMR signal enhancements provided by dynamic nuclear polarization (DNP), and in particular if the theoretical maximum enhancements can be achieved. We show that over a 2-fold improvement in cr ...

Dynamic nuclear polarization (DNP) can significantly enhance the sensitivity of NMR spectroscopy, via the transfer of polarization from unpaired electrons to nuclei. As a result, there is considerable interest in improving DNP efficiency, particularly thro ...

Resolution in proton solid state magic angle sample spinning (MAS) NMR is limited by the intrinsically imperfect nature of coherent averaging induced by either MAS or multiple pulse sequence methods. Here, we suggest that instead of optimizing and perfecti ...

Formamidinium lead iodide perovskites are promising light-harvesting materials, yet stabilizing them under operating conditions without compromising optimal optoelectronic properties remains challenging. We report a multimodal host–guest complexation strat ...

The use of layered perovskites is an important strategy to improve the stability of hybrid perovskite materials and their optoelectronic devices. However, tailoring their properties requires accurate structure determination at the atomic scale, which is a ...

Copper/zinc superoxide dismutase (SOD) is a homodimeric metalloenzyme that has been extensively studied as a benchmark for structure-function relationships in proteins, in particular because of its implication in the familial form of the neurodegenerative ...

The study of hydration and crystallization processes involving inorganic oxides is often complicated by poor long-range order and the formation of heterogeneous domains or surface layers. In solid-state NMR, H-1-H-1 spin diffusion analyses can provide info ...

Magic angle spinning (MAS) in 1H NMR has allowed progress from featureless spectra in static samples to linewidths of a few hundreds of Hertz for powdered solids at the fastest spinning rates available today (100-150 kHz). While this is a remarkable improv ...

The electron transport layer (ETL) is a crucial component of perovskite solar cells (PSCs) as it greatly influences their photovoltaic performance. Among various currently used ETL materials, SnO₂ stands out due to its unique advantages, including low‐temp ...

The recent development of ultra-fast magic-angle spinning (MAS) (>100 kHz) provides new opportunities for structural characterization in solids. Here, we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutic ...

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...

Lead halide perovskites belong to a broad class of compounds with appealing optoelectronic and photovoltaic properties. Doping with transition metal ions such as Mn2+ and Co2+ has recently been reported to substantially enhance luminescence and stability o ...

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemica ...

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

David Lyndon Emsley

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Light-Induced 1H NMR Hyperpolarization in Solids at 9.4 and 21.1 T

Bulk Hyperpolarization of Inorganic Materials

Similarities and Differences among Protein Dynamics Studied by Variable Temperature Nuclear Magnetic Resonance Relaxation

Quantification of magic angle spinning dynamic nuclear polarization NMR spectra

Amplifying Dynamic Nuclear Polarization of Frozen Solutions by Incorporating Dielectric Particles

Systematic Evaluation of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR

Pure Isotropic Proton Solid State NMR

Multimodal host–guest complexation for efficient and stable perovskite photovoltaics

Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography

Structure determination of amorphous molecular solids by NMR crystallography

Multimodal Response to Copper Binding in Superoxide Dismutase Dynamics

Measurement of Proton Spin Diffusivity in Hydrated Cementitious Solids

Improvements in Resolution of 1H NMR of Solids

Dopamine Dopes the Performance of Perovskite Solar Cells

Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

Positional Variance in NMR Crystallography

Doping and phase segregation in Mn2+- and Co2+-doped lead halide perovskites from Cs-133 and H-1 NMR relaxation enhancement

A Bayesian approach to NMR crystal structure determination

Chemical Shift-Dependent Interaction Maps in Molecular Solids

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts